Structure of PDB 7eth Chain C Binding Site BS01

Receptor Information
>7eth Chain C (length=251) Species: 470 (Acinetobacter baumannii) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
NTVNYFKQKLKTEQQIGMWVGLADGYCAEIAANVGYDWLLIDGEHAPNDV
RSILAQLQSIAAYPSQAVVRPVSGDVPLIKQLLDIGAQTLLIPMVESAEQ
AELMVKATRYPPEGIRGVGAALARASRWNNISDYLQTADEQICLLVQVES
KKGLDNLDEILNVDGVDGIFIGPADLSAALGYRGNPGHEFVQNIIVQTIQ
KIRAAGKAAGILSADEKLAKQYLELGTEFVAVGVDTSLLMKSMKQLLSKF
K
Ligand information
Ligand IDPYR
InChIInChI=1S/C3H4O3/c1-2(4)3(5)6/h1H3,(H,5,6)
InChIKeyLCTONWCANYUPML-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CC(=O)C(O)=O
OpenEye OEToolkits 1.7.6CC(=O)C(=O)O
ACDLabs 12.01O=C(C(=O)O)C
FormulaC3 H4 O3
NamePYRUVIC ACID
ChEMBLCHEMBL1162144
DrugBankDB00119
ZINCZINC000001532517
PDB chain7eth Chain C Residue 300 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7eth Catalytic and structural insights into a stereospecific and thermostable Class II aldolase HpaI from Acinetobacter baumannii.
Resolution2.2 Å
Binding residue
(original residue number in PDB)		R72 E151 G174 P175 A176 D177
Binding residue
(residue number reindexed from 1)		R70 E149 G172 P173 A174 D175
Annotation score5
Enzymatic activity
Enzyme Commision number 4.1.2.52: 4-hydroxy-2-oxoheptanedioate aldolase.
Gene Ontology
Molecular Function
GO:0003824 catalytic activity
Biological Process
GO:0010124 phenylacetate catabolic process

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Molecular Function
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Biological Process
External links
PDB RCSB:7eth, PDBe:7eth, PDBj:7eth
PDBsum7eth
PubMed34624314
UniProtA0A8I1ZEE8

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